methyl N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]carbamate

C12H13N3O3S — CID 2201221

IUPACmethyl N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]carbamate
SMILESCOC(=O)Nc1nnc(COc2cccc(C)c2)s1
InChIInChI=1S/C12H13N3O3S/c1-8-4-3-5-9(6-8)18-7-10-14-15-11(19-10)13-12(16)17-2/h3-6H,7H2,1-2H3,(H,13,15,16)
InChIKeyCGIGNMGYUJFAPX-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.60
Rot. Bonds4

About methyl N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]carbamate

methyl N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]carbamate (PubChem CID 2201221) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is methyl N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]carbamate
PubChem CID2201221
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Namemethyl N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]carbamate
SMILESCOC(=O)Nc1nnc(COc2cccc(C)c2)s1
InChIInChI=1S/C12H13N3O3S/c1-8-4-3-5-9(6-8)18-7-10-14-15-11(19-10)13-12(16)17-2/h3-6H,7H2,1-2H3,(H,13,15,16)
InChIKeyCGIGNMGYUJFAPX-UHFFFAOYSA-N
XLogP2.60
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 858231
4-methyl-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 858227
4-methoxy-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 10570178
3-chloro-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 3152064
2-chloro-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1429740
N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 4639228
N-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-2-(3-methylphenoxy)acetamide
CID 82176492
2,2-dimethyl-N-[5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 71946193
4-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide
CID 71914400
2-methylpropyl N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]carbamate
CID 811180
1-(4-methylphenyl)-3-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]urea
CID 811272
1-[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3-methoxyphenyl)urea
CID 1387050

Frequently Asked Questions

What is the IUPAC name of methyl N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]carbamate?
The IUPAC name of methyl N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]carbamate (CID 2201221) is methyl N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]carbamate?
The canonical SMILES for methyl N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]carbamate is COC(=O)Nc1nnc(COc2cccc(C)c2)s1.
What is the InChIKey of methyl N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]carbamate?
The InChIKey is CGIGNMGYUJFAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-8-4-3-5-9(6-8)18-7-10-14-15-11(19-10)13-12(16)17-2/h3-6H,7H2,1-2H3,(H,13,15,16).
What are the key properties of methyl N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]carbamate?
methyl N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]carbamate has a molecular weight of 279.32 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]carbamate is sourced from PubChem (CID 2201221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).